Methods Papers
Craig, I.R.; Essex, J.W.; Spiegel, K., "Ensemble Docking into Multiple Crystallographically Derived Protein Structures: An Evaluation Based on the Statistical Analysis of Enrichments,"
J. Chem. Inf. Model., 2010, 50, 511-524.
Brooijmans, N.; Humblet, C., "Chemical space sampling in virtual screening by different crystal structures," Chem. Biol. Drug Des., 2010, 76, 472-479.
Novoa, E.M.; de Pouplana, L.R.; Barril, X.; Orozco, M., "Ensemble Docking from Homology Models," J. Chem. Theory Comput., 2010, 6, 2547-2557.
Applications of Schrödinger Software
Cortial, S.; Chaignon, P.; Iorga, B.I.; Aymerich, S.; Truan G.; Gueguen-Chaignon, V. et al., "NADH Oxidase Activity of Bacillus subtilis Nitroreductase NfrA1: Insight into its Biological Role," FEBS Lett., 2010, 584, 3916-22.
Wu, G.; Vashishtha, S.V.; Erve, J.C.L., "Characterization of glutathione conjugates of duloxetine by mass spectrometry and evaluation of in silico approaches to rationalize the site of conjugation for thiophene containing drugs," Chem. Res. Toxicol., 2010, 23, 1393-1404.
Montalban, A.G.; Boman, E.; Chang, C.D.; Ceide, S.C.; Dahl, R.; Dalesandro, D. et al., "Optimization of alpha-ketoamide based p38 inhibitors through modifications to the region that binds to the allosteric site," Bioorg. Med. Chem. Lett., 2010, 20, 4819-4824.
Huang, W.S.; Metcalf, C.A.; Sundaramoorthi, R.; Wang, Y.H.; Zou, D.; Thomas, R.M. et al., "Discovery of 3-[2- (Imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3- (trifluoromethyl)phenyl] benzamide (AP24534), a Potent, Orally Active Pan-Inhibitor of Breakpoint Cluster Region-Abelson (BCR-ABL) Kinase Including the T315I Gatekeeper Mutant," J. Med. Chem., 2010, 53, 4701-4719.
Arhancet, G.B.; Woodard, S.S.; Dietz, J.D.; Garland, D.J.; Wagner, G.M.; Iyanar, K. et al., "Stereochemical Requirements for the Mineralocorticoid Receptor Antagonist Activity of Dihydropyridines," J. Med. Chem., 2010, 53, 4300-4304.
Kim, Y.A.; Rawal, R.K.; Yoo, J.; Sharon, A.; Jha, A.K.; Chu, C.K. et al., "Structure-activity relationships of carbocyclic 6-benzylthioinosine analogues as subversive substrates of Toxoplasma gondii adenosine kinase," Bioorg. Med. Chem., 2010, 18, 3403-3412.
Grilo, L.S.; Carrupt, P.A.; Daina, A., "Stereoselective Block of hERG Channel by Bupivacaine Scrutinized at Molecular Level," Chimia, 2010, 64, 165-169.
Azam M.; Powers, J.T.; Einhorn, W.; Huang, W.S.; Shakespeare, W.C.; Zhu, X.T. et al., "AP24163 Inhibits the Gatekeeper Mutant of BCR-ABL and Suppresses In vitro Resistance," Chem. Biol. Drug Des., 2010, 75, 223-227.